9-[[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine

C25H27FN8O — CID 138700743

IUPAC9-[[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(CN4C[C@@H]5C[C@H]4CN5)cc3)c2n1
InChIInChI=1S/C25H27FN8O/c1-2-35-25-31-22(27)21-24(32-25)34(23(30-21)17-7-18(26)10-28-9-17)13-16-5-3-15(4-6-16)12-33-14-19-8-20(33)11-29-19/h3-7,9-10,19-20,29H,2,8,11-14H2,1H3,(H2,27,31,32)/t19-,20-/m0/s1
InChIKeyQCHFOJDNPWCFDV-PMACEKPBSA-N
MW474.54 g/mol
LogP2.60
Rot. Bonds7

About 9-[[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine

9-[[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine (PubChem CID 138700743) has the molecular formula C25H27FN8O and a molecular weight of 474.54 g/mol. Its IUPAC name is 9-[[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine.

Molecular Properties

Compound Name9-[[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine
PubChem CID138700743
Molecular FormulaC25H27FN8O
Molecular Weight474.54 g/mol
Exact Mass474.23
IUPAC Name9-[[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(CN4C[C@@H]5C[C@H]4CN5)cc3)c2n1
InChIInChI=1S/C25H27FN8O/c1-2-35-25-31-22(27)21-24(32-25)34(23(30-21)17-7-18(26)10-28-9-17)13-16-5-3-15(4-6-16)12-33-14-19-8-20(33)11-29-19/h3-7,9-10,19-20,29H,2,8,11-14H2,1H3,(H2,27,31,32)/t19-,20-/m0/s1
InChIKeyQCHFOJDNPWCFDV-PMACEKPBSA-N
XLogP2.60
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 9-[[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine?
The IUPAC name of 9-[[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine (CID 138700743) is 9-[[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine.
What is the SMILES notation for 9-[[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine?
The canonical SMILES for 9-[[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine is CCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(CN4C[C@@H]5C[C@H]4CN5)cc3)c2n1.
What is the InChIKey of 9-[[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine?
The InChIKey is QCHFOJDNPWCFDV-PMACEKPBSA-N. The full InChI is InChI=1S/C25H27FN8O/c1-2-35-25-31-22(27)21-24(32-25)34(23(30-21)17-7-18(26)10-28-9-17)13-16-5-3-15(4-6-16)12-33-14-19-8-20(33)11-29-19/h3-7,9-10,19-20,29H,2,8,11-14H2,1H3,(H2,27,31,32)/t19-,20-/m0/s1.
What are the key properties of 9-[[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine?
9-[[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine has a molecular weight of 474.54 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine is sourced from PubChem (CID 138700743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).